Chemical Components in the PDB

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3SJ : Summary

Code

3SJ

One-letter code

X

Molecule name

1-methyl-5-(1-methyl-3-{[4-(quinolin-2-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-methyl-5-(1-methyl-3-{[4-(quinolin-2-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one
OpenEye OEToolkits 1.9.2 1-methyl-5-[1-methyl-3-[(4-quinolin-2-ylphenoxy)methyl]pyrazol-4-yl]pyridin-2-one

Formula

C26 H22 N4 O2

Formal charge

0

Molecular weight

422.478 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C5C=CC(c1cn(nc1COc4ccc(c2nc3c(cc2)cccc3)cc4)C)=CN5C
SMILES CACTVS 3.385 Cn1cc(c(COc2ccc(cc2)c3ccc4ccccc4n3)n1)C5=CN(C)C(=O)C=C5
SMILES OpenEye OEToolkits 1.9.2 Cn1cc(c(n1)COc2ccc(cc2)c3ccc4ccccc4n3)C5=CN(C(=O)C=C5)C
Canonical SMILES CACTVS 3.385 Cn1cc(c(COc2ccc(cc2)c3ccc4ccccc4n3)n1)C5=CN(C)C(=O)C=C5
Canonical SMILES OpenEye OEToolkits 1.9.2 Cn1cc(c(n1)COc2ccc(cc2)c3ccc4ccccc4n3)C5=CN(C(=O)C=C5)C

IUPAC InChI

InChI=1S/C26H22N4O2/c1-29-15-20(10-14-26(29)31)22-16-30(2)28-25(22)17-32-21-11-7-19(8-12-21)24-13-9-18-5-3-4-6-23(18)27-24/h3-16H,17H2,1-2H3

IUPAC InChI key

IQTLAXYGYBJURZ-UHFFFAOYSA-N
3SJ

wwPDB Information

Atom count

54 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-17

Last modified at

2014-12-26

Status

Released

Obsoleted

Not Assigned



3SJ : Atoms of Molecule

Total Number of Atoms: 54
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C31 C C1 N Y N 0 8.84 0.586 0.254
2 C30 C C2 N Y N 0 8.289 0.476 1.529
3 C32 C C3 N Y N 0 8.066 0.442 -0.857
4 C25 C C4 N Y N 0 5.862 0.021 -1.844
5 C19 C C5 N Y N 0 1.754 -0.772 -1.221
6 C20 C C6 N Y N 0 2.088 -0.722 1.169
7 C29 C C7 N Y N 0 6.964 0.214 1.701
8 C21 C C8 N Y N 0 0.414 -1.031 -1.025
9 C17 C C9 N Y N 0 0.746 -0.97 1.359
10 C26 C C10 N Y N 0 4.539 -0.234 -1.64
11 C4 C C11 N Y N 0 -5.788 -1.464 0.256
12 C27 C C12 N Y N 0 6.694 0.177 -0.718
13 C18 C C13 N Y N 0 2.601 -0.615 -0.124
14 C3 C C14 N Y N 0 -4.64 -0.816 -0.094
15 C28 C C15 N Y N 0 6.133 0.052 0.578
16 C16 C C16 N Y N 0 -0.094 -1.131 0.264
17 C22 C C17 N Y N 0 4.041 -0.338 -0.331
18 C2 C C18 N Y N 0 -3.65 -1.792 -0.311
19 C12 C C19 N N N 0 -4.393 1.249 -1.501
20 C11 C C20 N N N 0 -4.234 2.599 -1.597
21 C9 C C21 N N N 0 -4.379 1.434 0.891
22 C8 C C22 N N N 0 -4.467 0.654 -0.224
23 C10 C C23 N N N 0 -4.142 3.368 -0.425
24 C7 C C24 N N N 0 -6.477 -3.852 0.585
25 C14 C C25 N N N 0 -4.119 3.595 1.995
26 C1 C C26 N N N 0 -2.222 -1.53 -0.716
27 N24 N N1 N Y N 0 4.829 -0.2 0.719
28 N6 N N2 N Y N 0 -4.183 -2.967 -0.1
29 N5 N N3 N Y N 0 -5.524 -2.787 0.263
30 N13 N N4 N N N 0 -4.21 2.777 0.782
31 O23 O O1 N N N 0 -4.0 4.578 -0.502
32 O15 O O2 N N N 0 -1.416 -1.375 0.454
33 H1 H H1 N N N 0 9.894 0.794 0.146
34 H2 H H2 N N N 0 8.923 0.6 2.395
35 H3 H H3 N N N 0 8.505 0.53 -1.84
36 H4 H H4 N N N 0 6.262 0.101 -2.844
37 H5 H H5 N N N 0 2.148 -0.695 -2.223
38 H6 H H6 N N N 0 2.741 -0.601 2.021
39 H7 H H7 N N N 0 6.553 0.131 2.696
40 H8 H H8 N N N 0 -0.241 -1.156 -1.874
41 H9 H H9 N N N 0 0.349 -1.053 2.36
42 H10 H H10 N N N 0 3.875 -0.359 -2.483
43 H11 H H11 N N N 0 -6.735 -1.001 0.49
44 H12 H H12 N N N 0 -4.465 0.642 -2.392
45 H13 H H13 N N N 0 -4.179 3.073 -2.566
46 H14 H H14 N N N 0 -4.432 0.979 1.869
47 H15 H H15 N N N 0 -6.439 -4.062 1.653
48 H16 H H16 N N N 0 -7.483 -3.533 0.312
49 H17 H H17 N N N 0 -6.218 -4.752 0.027
50 H18 H H18 N N N 0 -3.077 3.67 2.304
51 H19 H H19 N N N 0 -4.511 4.591 1.791
52 H20 H H20 N N N 0 -4.702 3.131 2.79
53 H21 H H21 N N N 0 -1.851 -2.368 -1.304
54 H22 H H22 N N N 0 -2.175 -0.618 -1.312



3SJ : Chemical Bonds

Total Number of Bonds: 58
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C32 C31 C C doub 1.36 N Y
2 C32 C27 C C sing 1.4 N Y
3 C31 C30 C C sing 1.39 N Y
4 C25 C27 C C doub 1.41 N Y
5 C25 C26 C C sing 1.36 N Y
6 C27 C28 C C sing 1.42 N Y
7 C26 C22 C C doub 1.4 N Y
8 C30 C29 C C doub 1.36 N Y
9 C28 C29 C C sing 1.41 N Y
10 C28 N24 C N doub 1.34 N Y
11 C22 N24 C N sing 1.32 N Y
12 C22 C18 C C sing 1.48 N N
13 C20 C18 C C doub 1.4 N Y
14 C20 C17 C C sing 1.38 N Y
15 C18 C19 C C sing 1.39 N Y
16 C7 N5 C N sing 1.46 N N
17 N6 N5 N N sing 1.4 N Y
18 N6 C2 N C doub 1.31 N Y
19 C17 C16 C C doub 1.39 N Y
20 C19 C21 C C doub 1.38 N Y
21 C1 C2 C C sing 1.51 N N
22 C1 O15 C O sing 1.43 N N
23 N5 C4 N C sing 1.35 N Y
24 C2 C3 C C sing 1.41 N Y
25 C16 C21 C C sing 1.39 N Y
26 C16 O15 C O sing 1.36 N N
27 C4 C3 C C doub 1.36 N Y
28 C3 C8 C C sing 1.49 N N
29 C8 C12 C C sing 1.41 N N
30 C8 C9 C C doub 1.36 N N
31 C12 C11 C C doub 1.36 N N
32 C11 C10 C C sing 1.4 N N
33 C9 N13 C N sing 1.36 N N
34 N13 C10 N C sing 1.35 N N
35 N13 C14 N C sing 1.47 N N
36 C10 O23 C O doub 1.22 N N
37 C31 H1 C H sing 1.08 N N
38 C30 H2 C H sing 1.08 N N
39 C32 H3 C H sing 1.08 N N
40 C25 H4 C H sing 1.08 N N
41 C19 H5 C H sing 1.08 N N
42 C20 H6 C H sing 1.08 N N
43 C29 H7 C H sing 1.08 N N
44 C21 H8 C H sing 1.08 N N
45 C17 H9 C H sing 1.08 N N
46 C26 H10 C H sing 1.08 N N
47 C4 H11 C H sing 1.08 N N
48 C12 H12 C H sing 1.08 N N
49 C11 H13 C H sing 1.08 N N
50 C9 H14 C H sing 1.08 N N
51 C7 H15 C H sing 1.09 N N
52 C7 H16 C H sing 1.09 N N
53 C7 H17 C H sing 1.09 N N
54 C14 H18 C H sing 1.09 N N
55 C14 H19 C H sing 1.09 N N
56 C14 H20 C H sing 1.09 N N
57 C1 H21 C H sing 1.09 N N
58 C1 H22 C H sing 1.09 N N



3SJ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
3SJ 4wn1 Open in New Window Bound ligand 1 1